(4aR,7aS)-1-propanoyl-4-(quinoxaline-6-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 317623
• Molecular Formular: C18H20N4O4S
• Molecular Mass: 388.4408
• Monoisotopic Mass: 388.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4nccnc4cc3)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C18H20N4O4S/c1-2-17(23)21-7-8-22(16-11-27(25,26)10-15(16)21)18(24)12-3-4-13-14(9-12)20-6-5-19-13/h3-6,9,15-16H,2,7-8,10-11H2,1H3/t15-,16+/m1/s1
• InChIKey: KDJNEOBPLJZJKO-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-propanoyl-4-(quinoxaline-6-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-propanoyl-4-(quinoxaline-6-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 6-{[(4aS*,7aR*)-6,6-dioxido-4-propionylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.8485061
• LogD (pH = 7.4): -0.8484887
• Log P: -0.8484885
• Molar Refractivity: 96.2126 cm^3
• Polarizability: 39.43112 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.25
• LOG S: -2.27
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 2